Structure of PDB 2ym4 Chain A Binding Site BS01

Receptor Information
>2ym4 Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVNIKKEICINKMLN
HENVVKFYGHQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVV
YLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCG
TLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYS
DWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
K
Ligand information
Ligand ID4YM
InChIInChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)/t15-/m1/s1
InChIKeyXEAFNJRJCDEJPR-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[CH](CN)C4
OpenEye OEToolkits 2.0.7CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)c(n[nH]2)c4cccc(c4)C#N
CACTVS 3.385CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[C@H](CN)C4
OpenEye OEToolkits 2.0.7CCOC(=O)c1cnc2c(c1N3CCO[C@@H](C3)CN)c(n[nH]2)c4cccc(c4)C#N
FormulaC21 H22 N6 O3
Nameethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
ChEMBL
DrugBank
ZINCZINC000082155048
PDB chain2ym4 Chain A Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ym4 Structure-Guided Evolution of Potent and Selective Chk1 Inhibitors Through Scaffold Morphing.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L15 G16 K38 E85 Y86 C87 E91 L137 S147
Binding residue
(residue number reindexed from 1)		L12 G13 K35 E66 Y67 C68 E72 L118 S128
Annotation score1
Binding affinityMOAD: ic50=1.5uM
PDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
BindingDB: IC50=1500nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D111 K113 E115 N116 D129 T151
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ym4, PDBe:2ym4, PDBj:2ym4
PDBsum2ym4
PubMed22111927
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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